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Succesfully compiled on RTX 5070 Ti (Blackwell) with CUDA 13.0

Status: Open.

#618 In pyscf/gpu4pyscf;

· Yoik opened on Dec 29, 2025

lost control over batch_size in int3c2e_bdiv generator

Status: Open.

#612 In pyscf/gpu4pyscf;

· John-zzh opened on Dec 25, 2025

Problems with various versions of gpu4pyscf

Status: Open.

#607 In pyscf/gpu4pyscf;

· dpadula85 opened on Dec 18, 2025

First order derivatives of J/K matrices

Status: Open.

#597 In pyscf/gpu4pyscf;

· KAtalar opened on Dec 15, 2025

Failed to set CUDA shm size 97280: named symbol not found on CUDA 12.9

Status: Open.

#595 In pyscf/gpu4pyscf;

· AlbertThie opened on Dec 12, 2025

Density-fitting SCF fails on GPU with OMM error

Status: Open.

#589 In pyscf/gpu4pyscf;

· akhilshajan opened on Dec 8, 2025

Mulliken Charges in GPU4PySCF

Status: Open.

#582 In pyscf/gpu4pyscf;

· corinwagen opened on Dec 3, 2025

Error occurred while compiling on the GTX 1050

Status: Open.

#580 In pyscf/gpu4pyscf;

· wenjiett opened on Nov 28, 2025

[BUG] bug CUDA 13.0 + gpu4pyscf-cuda13x: DF-RKS geometry optimization crashes with cudaErrorInvalidSymbol in int3c2e_ip J/K kernel

Status: Open.

#576 In pyscf/gpu4pyscf;

· SurpassIllusion opened on Nov 24, 2025

Multigrid v2 produces nan for core orbitals

Status: Open.

#574 In pyscf/gpu4pyscf;

· sunqm opened on Nov 21, 2025

[FEATURE REQUEST] Analytical Hessian of NLC functional for UKS

Status: Open.

#551 In pyscf/gpu4pyscf;

· wxj6000 opened on Oct 30, 2025

equest: PySCF Environment/Driver Installation Guide for ASUS TUF Gaming F16 (WSL/Linux)

Status: Open.

#523 In pyscf/gpu4pyscf;

· sagaraidat-rgb opened on Sep 24, 2025